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CHEBI:136938 - (4-methoxyindol-3-ylmethyl)isothiocyanate

ChEBI IDCHEBI:136938
ChEBI Name(4-methoxyindol-3-ylmethyl)isothiocyanate
Stars
DefinitionA member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively.
Last Modified18 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC11H10N2OS
Net Charge0
Average Mass218.281
Monoisotopic Mass218.05138
SMILESCOc1cccc2ncc(CN=C=S)c12
InChIInChI=1S/C11H10N2OS/c1-14-10-4-2-3-9-11(10)8(6-13-9)5-12-7-15/h2-4,6,13H,5H2,1H3
InChIKeyIMQUXUBOZWPMFX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- MetaboLights (MTBLS272)
- PubMed (27656890)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
(4-methoxyindol-3-ylmethyl)isothiocyanate (CHEBI:136938) has role Arabidopsis thaliana metabolite (CHEBI:140602)
(4-methoxyindol-3-ylmethyl)isothiocyanate (CHEBI:136938) is a aromatic ether (CHEBI:35618)
(4-methoxyindol-3-ylmethyl)isothiocyanate (CHEBI:136938) is a indoles (CHEBI:24828)
(4-methoxyindol-3-ylmethyl)isothiocyanate (CHEBI:136938) is a isothiocyanate (CHEBI:52221)
IUPAC Name 
3-(isothiocyanatomethyl)-4-methoxy-1H-indole
Synonyms  Source
3-(isothiocyanatomethyl)-4-methoxyindoleChEBI
4-methoxy-3-indolylmethylisothiocyanateChEBI
4-methoxyindol-3-ylmethyl isothiocyanateChEBI
Manual XrefsDatabases
10709969ChemSpider
CPDQT-433MetaCyc
Registry NumbersSources
Reaxys:31836797Reaxys